
 CHEMBL1802379

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802379

>  <PubChem CID>
56676672

>  <Formula>
C43H60N12O7

>  <Molecular Weight>
857.030000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)N(C)C

>  <Isomeric SMILES>
CN(C)C(=NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)N(C)C

>  <InChI Std. ID>
InChI=1S/C43H60N12O7/c1-54(2)43(55(3)4)48-26-36(57)49-33(24-29-17-10-6-11-18-29)39(60)53-35(27-56)41(62)52-34(25-30-19-12-7-13-20-30)40(61)50-31(21-14-22-47-42(45)46)38(59)51-32(37(44)58)23-28-15-8-5-9-16-28/h5-13,15-20,31-35,56H,14,21-27H2,1-4H3,(H2,44,58)(H,49,57)(H,50,61)(H,51,59)(H,52,62)(H,53,60)(H4,45,46,47)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
LYQBEHIYIHUDGI-ZZTWKDBPSA-N

